GENERAL INFO

Title: 000289847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.934296022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1195 1.5916 -0.0789 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3512 -71.5234 -71.4336 3.3440 -0.7991 -0.1210

JOB |

Energies

Energy Value Units
SCF Done: -527.934301208 Eh
Zero-point correction 0.153620 Eh
Thermal correction to Energy 0.163249 Eh
Thermal correction to Enthalpy 0.164193 Eh
Thermal correction to Gibbs Free Energy 0.118709 Eh
Sum of electronic and zero-point Energies -527.780681 Eh
Sum of electronic and thermal Energies -527.771052 Eh
Sum of electronic and thermal Enthalpies -527.770108 Eh
Sum of electronic and thermal Free Energies -527.815592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1532 -1.5256 0.0016 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0219 -71.7225 -71.4543 -2.3926 -0.0012 0.0106

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